data_T1M # _chem_comp.id T1M _chem_comp.name "(2R,3R)-1-benzyl-2-methylpiperidin-3-ol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H19 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-03-20 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 205.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T1M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5REE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal T1M C10 C1 C 0 1 Y N N 21.792 17.352 5.446 1.741 -0.039 0.609 C10 T1M 1 T1M C13 C2 C 0 1 Y N N 20.381 19.663 4.831 4.180 0.220 -0.666 C13 T1M 2 T1M C15 C3 C 0 1 Y N N 21.484 18.267 6.450 2.374 1.189 0.572 C15 T1M 3 T1M C01 C4 C 0 1 N N N 22.557 14.948 8.312 -2.330 -1.173 1.646 C01 T1M 4 T1M C02 C5 C 0 1 N N R 21.433 14.865 7.281 -1.967 0.180 1.030 C02 T1M 5 T1M C03 C6 C 0 1 N N S 20.720 13.525 7.530 -3.046 0.587 0.023 C03 T1M 6 T1M C05 C7 C 0 1 N N N 21.190 12.426 6.723 -3.120 -0.461 -1.090 C05 T1M 7 T1M C06 C8 C 0 1 N N N 22.495 12.587 6.138 -1.747 -0.586 -1.755 C06 T1M 8 T1M C07 C9 C 0 1 N N N 22.718 13.919 5.437 -0.706 -0.959 -0.697 C07 T1M 9 T1M C09 C10 C 0 1 N N N 22.598 16.088 5.747 0.411 -0.180 1.304 C09 T1M 10 T1M C11 C11 C 0 1 Y N N 21.412 17.607 4.134 2.324 -1.136 0.004 C11 T1M 11 T1M C12 C12 C 0 1 Y N N 20.700 18.759 3.828 3.544 -1.007 -0.633 C12 T1M 12 T1M C14 C13 C 0 1 Y N N 20.768 19.419 6.142 3.594 1.319 -0.066 C14 T1M 13 T1M N08 N1 N 0 1 N N N 21.950 15.048 5.931 -0.672 0.074 0.345 N08 T1M 14 T1M O04 O1 O 0 1 N N N 19.351 13.717 7.299 -2.718 1.860 -0.539 O04 T1M 15 T1M H131 H1 H 0 0 N N N 19.829 20.560 4.591 5.133 0.321 -1.163 H131 T1M 16 T1M H151 H2 H 0 0 N N N 21.801 18.082 7.466 1.916 2.048 1.041 H151 T1M 17 T1M H011 H3 H 0 0 N N N 23.106 15.892 8.182 -1.562 -1.463 2.363 H011 T1M 18 T1M H013 H4 H 0 0 N N N 22.129 14.910 9.325 -3.291 -1.094 2.154 H013 T1M 19 T1M H012 H5 H 0 0 N N N 23.246 14.102 8.173 -2.395 -1.925 0.859 H012 T1M 20 T1M H021 H6 H 0 0 N N N 20.716 15.671 7.498 -1.902 0.932 1.816 H021 T1M 21 T1M H031 H7 H 0 0 N N N 20.871 13.268 8.589 -4.010 0.651 0.529 H031 T1M 22 T1M H051 H8 H 0 0 N N N 21.214 11.528 7.358 -3.409 -1.423 -0.667 H051 T1M 23 T1M H052 H9 H 0 0 N N N 20.470 12.277 5.905 -3.858 -0.153 -1.832 H052 T1M 24 T1M H061 H10 H 0 0 N N N 23.243 12.492 6.939 -1.782 -1.361 -2.520 H061 T1M 25 T1M H062 H11 H 0 0 N N N 22.642 11.783 5.401 -1.476 0.366 -2.213 H062 T1M 26 T1M H071 H12 H 0 0 N N N 23.784 14.173 5.533 -0.970 -1.918 -0.250 H071 T1M 27 T1M H072 H13 H 0 0 N N N 22.467 13.784 4.375 0.276 -1.035 -1.165 H072 T1M 28 T1M H091 H14 H 0 0 N N N 23.190 16.278 6.655 0.315 -1.190 1.702 H091 T1M 29 T1M H092 H15 H 0 0 N N N 23.275 15.914 4.898 0.350 0.540 2.121 H092 T1M 30 T1M H111 H16 H 0 0 N N N 21.671 16.909 3.352 1.827 -2.095 0.029 H111 T1M 31 T1M H121 H17 H 0 0 N N N 20.395 18.951 2.810 4.002 -1.865 -1.102 H121 T1M 32 T1M H141 H18 H 0 0 N N N 20.514 20.122 6.921 4.089 2.279 -0.095 H141 T1M 33 T1M H041 H20 H 0 0 N N N 18.887 12.901 7.447 -3.360 2.181 -1.187 H041 T1M 34 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal T1M C02 C01 SING N N 1 T1M C03 C02 SING N N 2 T1M O04 C03 SING N N 3 T1M C05 C03 SING N N 4 T1M C06 C05 SING N N 5 T1M C07 C06 SING N N 6 T1M N08 C07 SING N N 7 T1M C09 N08 SING N N 8 T1M C10 C09 SING N N 9 T1M C11 C10 DOUB Y N 10 T1M C12 C11 SING Y N 11 T1M C13 C12 DOUB Y N 12 T1M C14 C13 SING Y N 13 T1M C15 C14 DOUB Y N 14 T1M C02 N08 SING N N 15 T1M C10 C15 SING Y N 16 T1M C13 H131 SING N N 17 T1M C15 H151 SING N N 18 T1M C01 H011 SING N N 19 T1M C01 H013 SING N N 20 T1M C01 H012 SING N N 21 T1M C02 H021 SING N N 22 T1M C03 H031 SING N N 23 T1M C05 H051 SING N N 24 T1M C05 H052 SING N N 25 T1M C06 H061 SING N N 26 T1M C06 H062 SING N N 27 T1M C07 H071 SING N N 28 T1M C07 H072 SING N N 29 T1M C09 H091 SING N N 30 T1M C09 H092 SING N N 31 T1M C11 H111 SING N N 32 T1M C12 H121 SING N N 33 T1M C14 H141 SING N N 34 T1M O04 H041 SING N N 35 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor T1M SMILES ACDLabs 12.01 "c2(CN1C(C)C(CCC1)O)ccccc2" T1M InChI InChI 1.03 "InChI=1S/C13H19NO/c1-11-13(15)8-5-9-14(11)10-12-6-3-2-4-7-12/h2-4,6-7,11,13,15H,5,8-10H2,1H3/t11-,13+/m1/s1" T1M InChIKey InChI 1.03 ZFJGRVQFTNBLRP-YPMHNXCESA-N T1M SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1[C@@H](O)CCCN1Cc2ccccc2" T1M SMILES CACTVS 3.385 "C[CH]1[CH](O)CCCN1Cc2ccccc2" T1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1[C@H](CCCN1Cc2ccccc2)O" T1M SMILES "OpenEye OEToolkits" 2.0.7 "CC1C(CCCN1Cc2ccccc2)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier T1M "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,3R)-1-benzyl-2-methylpiperidin-3-ol" T1M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R},3~{S})-2-methyl-1-(phenylmethyl)piperidin-3-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T1M "Create component" 2020-03-16 RCSB T1M "Initial release" 2020-03-25 RCSB ##